#------------------------------------------------------------------------------
#$Date: 2017-11-04 02:03:06 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514272
loop_
_publ_author_name
'Chen, Qiang'
'Feng, Rui'
'Xu, Jian'
'Jia, Yan-Yuan'
'Wang, Ting-Ting'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 Kinetic and Thermodynamic Control of Structure Transformations in a
 Family of Cobalt(II)-Organic Frameworks.
;
_journal_issue                   40
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              35141
_journal_page_last               35149
_journal_paper_doi               10.1021/acsami.7b12925
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C75.5 H53 Co3 N12 O17 S2'
_chemical_formula_weight         1641.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.378(7)
_cell_angle_beta                 98.456(9)
_cell_angle_gamma                97.805(6)
_cell_formula_units_Z            2
_cell_length_a                   12.585(3)
_cell_length_b                   17.882(4)
_cell_length_c                   18.000(4)
_cell_measurement_reflns_used    2825
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     3886.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28669
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.8627
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         13336
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.1601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+134.8680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3682
_refine_ls_wR_factor_ref         0.3833
_reflns_number_gt                9111
_reflns_number_total             13336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b12925_si_003.cif
_cod_data_source_block           RNA
_cod_original_cell_volume        3885.7(14)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C75.50 H53 Co3 N12 O17 S2'
_cod_database_code               4514272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35010(15) 0.56063(10) 0.22758(10) 0.0309(5) Uani 1 1 d . . .
Co2 Co 0.75508(15) 0.71379(9) 0.29105(10) 0.0297(5) Uani 1 1 d . . .
Co3 Co 1.16026(16) 0.78103(12) 0.44878(11) 0.0365(5) Uani 1 1 d . . .
S1 S 0.5084(3) 0.7122(2) 0.2079(2) 0.0374(8) Uani 1 1 d U . .
S2 S 0.9959(3) 0.7891(3) 0.2969(2) 0.0608(13) Uani 1 1 d DU . .
C1 C 0.1277(14) 0.5540(9) 0.1216(10) 0.053(4) Uani 1 1 d . . .
H1 H 0.1041 0.5019 0.1241 0.064 Uiso 1 1 calc R A .
C2 C 0.0731(13) 0.5932(9) 0.0767(10) 0.051(4) Uani 1 1 d . A .
H2 H 0.0064 0.5751 0.0418 0.062 Uiso 1 1 calc R . .
C3 C 0.2225(10) 0.6654(9) 0.1433(7) 0.033(3) Uani 1 1 d . . .
H3 H 0.2793 0.7083 0.1631 0.039 Uiso 1 1 calc R A .
C4 C 0.1164(11) 0.7295(7) 0.0531(7) 0.033(3) Uani 1 1 d . . .
C5 C 0.0846(16) 0.7140(9) -0.0248(12) 0.069(6) Uani 1 1 d . A .
H5 H 0.0716 0.6620 -0.0521 0.082 Uiso 1 1 calc R . .
C6 C 0.0706(14) 0.7735(9) -0.0657(11) 0.062(5) Uani 1 1 d . . .
H6 H 0.0493 0.7624 -0.1200 0.074 Uiso 1 1 calc R A .
C7 C 0.0890(11) 0.8476(8) -0.0242(8) 0.035(3) Uani 1 1 d . A .
C8 C 0.1202(13) 0.8608(10) 0.0537(9) 0.046(4) Uani 1 1 d . . .
H8 H 0.1343 0.9122 0.0825 0.055 Uiso 1 1 calc R A .
C9 C 0.1316(13) 0.8011(8) 0.0910(9) 0.042(4) Uani 1 1 d . A .
H9 H 0.1508 0.8118 0.1453 0.050 Uiso 1 1 calc R . .
C10 C 0.0714(10) 0.9111(8) -0.0677(8) 0.032(3) Uani 1 1 d . . .
C11 C 0.0154(11) 0.8957(8) -0.1397(8) 0.036(3) Uani 1 1 d . A .
H11 H -0.0156 0.8437 -0.1624 0.044 Uiso 1 1 calc R . .
C12 C 0.0006(12) 0.9504(9) -0.1820(8) 0.042(4) Uani 1 1 d . . .
C13 C 0.0484(13) 1.0275(9) -0.1495(8) 0.041(4) Uani 1 1 d . A .
H13 H 0.0433 1.0663 -0.1791 0.049 Uiso 1 1 calc R . .
C14 C 0.1021(10) 1.0461(7) -0.0753(7) 0.026(3) Uani 1 1 d . . .
C15 C 0.1144(10) 0.9878(7) -0.0348(7) 0.027(3) Uani 1 1 d U A .
H15 H 0.1529 1.0005 0.0165 0.032 Uiso 1 1 calc R . .
C16 C -0.0563(12) 0.9279(9) -0.2669(8) 0.043(3) Uani 1 1 d U A .
C17 C -0.0482(12) 0.8580(9) -0.3109(8) 0.042(3) Uani 1 1 d U . .
H17 H -0.0093 0.8228 -0.2893 0.050 Uiso 1 1 calc R A .
C18 C -0.0971(13) 0.8408(11) -0.3853(9) 0.054(4) Uani 1 1 d U A .
H18 H -0.0879 0.7943 -0.4167 0.065 Uiso 1 1 calc R . .
C19 C -0.1592(12) 0.8880(11) -0.4169(8) 0.053(4) Uani 1 1 d U . .
C20 C -0.1714(14) 0.9542(12) -0.3755(9) 0.065(5) Uani 1 1 d U A .
H20 H -0.2148 0.9871 -0.3971 0.078 Uiso 1 1 calc R . .
C21 C -0.1185(13) 0.9745(10) -0.2986(8) 0.050(4) Uani 1 1 d U . .
H21 H -0.1264 1.0220 -0.2681 0.060 Uiso 1 1 calc R A .
C22 C -0.3372(13) 0.8322(12) -0.5982(8) 0.059(4) Uani 1 1 d U . .
H22 H -0.4040 0.8254 -0.6330 0.070 Uiso 1 1 calc R . .
C23 C -0.3179(14) 0.8750(14) -0.5254(9) 0.071(5) Uani 1 1 d U . .
H23 H -0.3640 0.9054 -0.5008 0.086 Uiso 1 1 calc R A .
C24 C -0.1817(12) 0.8178(10) -0.5525(8) 0.048(4) Uani 1 1 d U . .
H24 H -0.1141 0.7995 -0.5476 0.058 Uiso 1 1 calc R A .
C25 C 0.1528(10) 1.1277(7) -0.0401(7) 0.025(3) Uani 1 1 d . A .
C26 C 0.1667(12) 1.1825(8) -0.0853(8) 0.038(3) Uani 1 1 d . . .
H26 H 0.1385 1.1680 -0.1387 0.046 Uiso 1 1 calc R A .
C27 C 0.2202(14) 1.2579(9) -0.0555(9) 0.050(4) Uani 1 1 d . A .
H27 H 0.2309 1.2934 -0.0882 0.059 Uiso 1 1 calc R . .
C28 C 0.2572(11) 1.2797(7) 0.0225(8) 0.031(3) Uani 1 1 d . . .
C29 C 0.2440(11) 1.2288(7) 0.0710(7) 0.029(3) Uani 1 1 d . A .
H29 H 0.2682 1.2445 0.1249 0.035 Uiso 1 1 calc R . .
C30 C 0.1933(10) 1.1531(7) 0.0373(6) 0.027(3) Uani 1 1 d . . .
H30 H 0.1864 1.1169 0.0697 0.032 Uiso 1 1 calc R A .
C31 C 0.3958(12) 1.4756(8) 0.0692(8) 0.038(3) Uani 1 1 d . . .
H31 H 0.4370 1.5206 0.0600 0.046 Uiso 1 1 calc R . .
C32 C 0.3729(13) 1.4075(8) 0.0212(9) 0.045(4) Uani 1 1 d . . .
H32 H 0.3971 1.3946 -0.0263 0.055 Uiso 1 1 calc R A .
C33 C 0.2994(11) 1.4002(8) 0.1229(8) 0.035(3) Uani 1 1 d . . .
H33 H 0.2620 1.3807 0.1594 0.042 Uiso 1 1 calc R A .
C34 C 1.1056(12) 0.9376(8) 0.5325(8) 0.039(3) Uani 1 1 d . . .
H34 H 1.0597 0.9451 0.4886 0.047 Uiso 1 1 calc R A .
C35 C 1.1296(13) 0.9870(8) 0.6017(9) 0.048(4) Uani 1 1 d . A .
H35 H 1.1052 1.0349 0.6144 0.058 Uiso 1 1 calc R . .
C36 C 1.2093(12) 0.8883(9) 0.6073(7) 0.039(3) Uani 1 1 d . . .
H36 H 1.2519 0.8537 0.6265 0.046 Uiso 1 1 calc R A .
C37 C 1.2472(10) 0.9843(7) 0.7284(7) 0.028(3) Uani 1 1 d . . .
C38 C 1.2786(12) 1.0623(8) 0.7504(8) 0.039(3) Uani 1 1 d . A .
H38 H 1.2657 1.0952 0.7153 0.047 Uiso 1 1 calc R . .
C39 C 1.3313(11) 1.0930(7) 0.8279(8) 0.035(3) Uani 1 1 d . . .
H39 H 1.3550 1.1470 0.8439 0.042 Uiso 1 1 calc R A .
C40 C 1.3488(10) 1.0461(7) 0.8806(8) 0.029(3) Uani 1 1 d . A .
C41 C 1.3128(10) 0.9657(7) 0.8531(7) 0.026(3) Uani 1 1 d . . .
H41 H 1.3238 0.9313 0.8869 0.031 Uiso 1 1 calc R A .
C42 C 1.2629(10) 0.9371(7) 0.7794(7) 0.029(3) Uani 1 1 d . A .
H42 H 1.2385 0.8832 0.7629 0.035 Uiso 1 1 calc R . .
C43 C 1.3985(9) 1.0780(7) 0.9613(7) 0.026(3) Uani 1 1 d . . .
C44 C 1.4577(10) 1.1552(7) 0.9805(8) 0.029(3) Uani 1 1 d . A .
H44 H 1.4667 1.1840 0.9416 0.035 Uiso 1 1 calc R . .
C45 C 1.5021(11) 1.1875(7) 1.0573(8) 0.032(3) Uani 1 1 d . . .
C46 C 1.4877(10) 1.1461(6) 1.1142(7) 0.024(3) Uani 1 1 d . A .
H46 H 1.5194 1.1686 1.1660 0.028 Uiso 1 1 calc R . .
C47 C 1.4270(10) 1.0714(8) 1.0964(7) 0.030(3) Uani 1 1 d . . .
C48 C 1.3873(10) 1.0393(6) 1.0192(7) 0.024(3) Uani 1 1 d U A .
H48 H 1.3503 0.9874 1.0061 0.028 Uiso 1 1 calc R . .
C49 C 1.4102(10) 1.0302(7) 1.1574(7) 0.026(3) Uani 1 1 d . A .
C50 C 1.4114(13) 1.0698(8) 1.2319(8) 0.042(4) Uani 1 1 d . . .
H50 H 1.4200 1.1245 1.2404 0.051 Uiso 1 1 calc R A .
C51 C 1.4016(12) 1.0367(8) 1.2924(8) 0.040(3) Uani 1 1 d U A .
H51 H 1.4046 1.0671 1.3419 0.048 Uiso 1 1 calc R . .
C52 C 1.3867(10) 0.9564(8) 1.2804(8) 0.033(3) Uani 1 1 d . . .
C53 C 1.3838(10) 0.9124(7) 1.2078(8) 0.029(3) Uani 1 1 d . A .
H53 H 1.3746 0.8577 1.1994 0.035 Uiso 1 1 calc R . .
C54 C 1.3945(10) 0.9502(7) 1.1485(8) 0.030(3) Uani 1 1 d . . .
H54 H 1.3911 0.9201 1.0987 0.036 Uiso 1 1 calc R A .
C55 C 1.3790(12) 0.8877(9) 1.4536(8) 0.045(4) Uani 1 1 d . . .
H55 H 1.4034 0.8864 1.5058 0.055 Uiso 1 1 calc R . .
C56 C 1.4300(12) 0.9348(9) 1.4126(8) 0.041(4) Uani 1 1 d . . .
H56 H 1.4941 0.9722 1.4307 0.049 Uiso 1 1 calc R A .
C57 C 1.2829(11) 0.8620(8) 1.3412(8) 0.033(3) Uani 1 1 d . . .
H57 H 1.2263 0.8408 1.2985 0.039 Uiso 1 1 calc R A .
C58 C 1.5604(10) 1.2685(7) 1.0783(8) 0.030(3) Uani 1 1 d . A .
C59 C 1.6256(12) 1.2986(7) 1.0326(8) 0.034(3) Uani 1 1 d . . .
H59 H 1.6337 1.2668 0.9862 0.041 Uiso 1 1 calc R A .
C60 C 1.6804(11) 1.3746(7) 1.0521(8) 0.035(3) Uani 1 1 d . A .
H60 H 1.7250 1.3945 1.0195 0.042 Uiso 1 1 calc R . .
C61 C 1.6683(12) 1.4205(7) 1.1204(8) 0.039(4) Uani 1 1 d . . .
C62 C 1.6048(12) 1.3922(8) 1.1680(9) 0.040(3) Uani 1 1 d . A .
H62 H 1.6001 1.4231 1.2158 0.048 Uiso 1 1 calc R . .
C63 C 1.5461(11) 1.3159(8) 1.1446(8) 0.035(3) Uani 1 1 d . . .
H63 H 1.4965 1.2973 1.1747 0.043 Uiso 1 1 calc R A .
C64 C 1.8521(12) 1.6002(8) 1.1719(10) 0.048(4) Uani 1 1 d U . .
H64 H 1.9189 1.6339 1.1760 0.058 Uiso 1 1 calc R . .
C65 C 1.8292(13) 1.5267(8) 1.1316(10) 0.049(4) Uani 1 1 d U . .
H65 H 1.8746 1.5003 1.1022 0.059 Uiso 1 1 calc R A .
C66 C 1.6884(12) 1.5545(7) 1.1844(9) 0.039(3) Uani 1 1 d U . .
H66 H 1.6178 1.5505 1.1977 0.047 Uiso 1 1 calc R A .
N1 N 0.2213(9) 0.5982(6) 0.1631(7) 0.034(3) Uani 1 1 d . A .
N2 N 0.1354(9) 0.6665(7) 0.0925(7) 0.038(3) Uani 1 1 d . A .
N3 N -0.2527(10) 0.8019(8) -0.6144(6) 0.044(3) Uani 1 1 d U . .
N4 N -0.2140(10) 0.8633(10) -0.4958(7) 0.058(4) Uani 1 1 d U A .
N5 N 0.3516(9) 1.4720(6) 0.1336(7) 0.032(3) Uani 1 1 d . . .
N6 N 0.3059(9) 1.3582(6) 0.0542(6) 0.033(3) Uani 1 1 d . A .
N7 N 1.1577(9) 0.8754(7) 0.5356(6) 0.035(3) Uani 1 1 d . A .
N8 N 1.1963(9) 0.9541(6) 0.6502(6) 0.029(2) Uani 1 1 d . A .
N9 N 1.2875(9) 0.8426(6) 1.4079(6) 0.030(2) Uani 1 1 d . . .
N10 N 1.3696(8) 0.9167(6) 1.3405(6) 0.029(2) Uani 1 1 d . A .
N11 N 1.7667(9) 1.6199(6) 1.2061(7) 0.037(3) Uani 1 1 d U . .
N12 N 1.7249(9) 1.4977(6) 1.1421(6) 0.035(2) Uani 1 1 d U A .
O1 O 0.3562(8) 0.6494(6) 0.3271(5) 0.042(2) Uani 1 1 d . A .
O2 O 0.4824(9) 0.6302(6) 0.2046(8) 0.062(3) Uani 1 1 d U A .
O3 O 0.6263(7) 0.7393(5) 0.2271(5) 0.035(2) Uani 1 1 d U A .
O4 O 0.4710(13) 0.7281(12) 0.1327(8) 0.125(7) Uani 1 1 d U A .
O5 O 0.4518(9) 0.7519(6) 0.2624(8) 0.058(3) Uani 1 1 d U A .
O6 O 0.8861(7) 0.7777(7) 0.2666(5) 0.063(3) Uani 1 1 d DU A .
O7 O 1.0307(8) 0.8072(7) 0.3764(5) 0.060(3) Uani 1 1 d DU A .
O8 O 1.0581(7) 0.7408(6) 0.2564(5) 0.043(2) Uani 1 1 d DU A .
O9 O 1.0354(13) 0.8679(7) 0.2749(9) 0.128(7) Uani 1 1 d DU A .
O10 O 1.1602(9) 0.6796(6) 0.3611(6) 0.046(3) Uani 1 1 d . A .
O11 O 1.2776(11) 0.7400(8) 0.5246(6) 0.067(4) Uani 1 1 d . A .
O12 O 0.2345(19) 0.4974(14) 0.2822(12) 0.015(4) Uani 0.398(4) 1 d PDU A 1
O13 O 0.4075(16) 0.5010(12) 0.3111(12) 0.025(3) Uani 0.398(4) 1 d PDU A 1
C70 C 0.3120(14) 0.4737(15) 0.3193(13) 0.037(8) Uani 0.398(4) 1 d PDU A 1
C71 C 0.2966(13) 0.4416(10) 0.3864(9) 0.030(7) Uani 0.398(4) 1 d PDU A 1
C72 C 0.2280(17) 0.4732(12) 0.4361(11) 0.052(10) Uani 0.398(4) 1 d PDU A 1
H72 H 0.1956 0.5164 0.4267 0.062 Uiso 0.398(4) 1 calc PR A 1
C73 C 0.209(2) 0.4395(15) 0.4999(13) 0.040(8) Uani 0.398(4) 1 d PDU A 1
H73 H 0.1589 0.4580 0.5309 0.048 Uiso 0.398(4) 1 calc PR A 1
C74 C 0.2629(17) 0.3785(12) 0.5174(11) 0.029(7) Uani 0.398(4) 1 d PDU A 1
C75 C 0.335(2) 0.3492(13) 0.4697(11) 0.032(7) Uani 0.398(4) 1 d PDU A 1
C76 C 0.3474(19) 0.3782(12) 0.4019(11) 0.028(7) Uani 0.398(4) 1 d PDU A 1
C77 C 0.4093(17) 0.3426(11) 0.3494(11) 0.013(5) Uani 0.398(4) 1 d PDU A 1
H77 H 0.4112 0.3579 0.3017 0.015 Uiso 0.398(4) 1 calc PR A 1
C78 C 0.468(2) 0.2838(14) 0.3686(14) 0.031(7) Uani 0.398(4) 1 d PDU A 1
H78 H 0.5172 0.2647 0.3374 0.038 Uiso 0.398(4) 1 calc PR A 1
C79 C 0.452(3) 0.2543(17) 0.4358(15) 0.046(9) Uani 0.398(4) 1 d PDU A 1
H79 H 0.4835 0.2109 0.4458 0.056 Uiso 0.398(4) 1 calc PR A 1
C80 C 0.390(2) 0.2901(18) 0.4880(18) 0.033(8) Uani 0.398(4) 1 d PDU A 1
H80 H 0.3851 0.2736 0.5350 0.040 Uiso 0.398(4) 1 calc PR A 1
C81 C 0.2554(13) 0.3529(15) 0.5894(13) 0.029(7) Uani 0.398(4) 1 d PDU A 1
O15 O 0.1632(14) 0.3341(12) 0.6067(12) 0.023(3) Uani 0.398(4) 1 d PDU . 1
O14 O 0.342(2) 0.3532(18) 0.6356(12) 0.035(5) Uani 0.398(4) 1 d PDU . 1
O23 O 1.044(2) 0.7017(16) 0.4950(18) 0.028(4) Uani 0.398(4) 1 d PU A 1
O16 O 0.3575(14) 0.4115(14) 0.3221(13) 0.040(6) Uani 0.399(8) 1 d PDU A 2
O17 O 0.250(2) 0.4803(14) 0.2697(12) 0.015(4) Uani 0.399(8) 1 d PDU A 2
C83 C 0.2642(15) 0.4323(12) 0.3117(12) 0.021(6) Uani 0.399(8) 1 d PDU A 2
C84 C 0.1847(14) 0.4090(8) 0.3575(9) 0.026(7) Uani 0.399(8) 1 d PDU A 2
C85 C 0.2230(14) 0.4085(12) 0.4361(9) 0.028(7) Uani 0.399(8) 1 d PDU A 2
H85 H 0.2986 0.4218 0.4566 0.033 Uiso 0.399(8) 1 calc PR A 2
C86 C 0.1477(13) 0.3879(16) 0.4836(11) 0.028(7) Uani 0.399(8) 1 d PDU A 2
H86 H 0.1727 0.3883 0.5361 0.034 Uiso 0.399(8) 1 calc PR A 2
C87 C 0.0353(13) 0.3670(14) 0.4522(10) 0.041(9) Uani 0.399(8) 1 d PDU A 2
C88 C -0.0026(13) 0.3603(13) 0.3723(8) 0.016(6) Uani 0.399(8) 1 d PDU A 2
C89 C 0.0720(12) 0.3862(14) 0.3254(8) 0.019(6) Uani 0.399(8) 1 d PDU A 2
C90 C 0.0267(16) 0.3943(16) 0.2493(11) 0.030(7) Uani 0.399(8) 1 d PDU A 2
H90 H 0.0702 0.4205 0.2200 0.036 Uiso 0.399(8) 1 calc PR A 2
C91 C -0.0840(17) 0.3624(18) 0.2191(16) 0.039(8) Uani 0.399(8) 1 d PDU A 2
H91 H -0.1113 0.3561 0.1659 0.047 Uiso 0.399(8) 1 calc PR A 2
C92 C -0.154(3) 0.340(2) 0.2694(16) 0.055(11) Uani 0.399(8) 1 d PDU A 2
H92 H -0.2295 0.3241 0.2509 0.066 Uiso 0.399(8) 1 calc PR A 2
C93 C -0.111(3) 0.3410(17) 0.3470(16) 0.030(7) Uani 0.399(8) 1 d PDU A 2
H93 H -0.1579 0.3281 0.3810 0.036 Uiso 0.399(8) 1 calc PR A 2
C94 C -0.0420(19) 0.3423(10) 0.5008(12) 0.030(7) Uani 0.399(8) 1 d PDU A 2
O18 O -0.0684(17) 0.3937(12) 0.5496(11) 0.034(5) Uani 0.399(8) 1 d PDU A 2
O19 O -0.063(2) 0.2710(11) 0.5005(16) 0.028(4) Uani 0.399(8) 1 d PDU . 2
O20 O 0.4832(17) 0.5181(12) 0.2903(12) 0.025(3) Uani 0.399(8) 1 d PU A 2
O21 O 0.9303(16) 0.7044(11) 0.3347(11) 0.023(3) Uani 0.399(8) 1 d PU A 2
O22 O 0.671(3) 0.6193(17) 0.338(2) 0.035(5) Uani 0.399(8) 1 d PU A 2
O24 O 0.211(4) 0.480(3) 0.251(3) 0.015(4) Uani 0.203(8) 1 d PU A 3
O25 O 0.459(4) 0.508(2) 0.337(3) 0.025(3) Uani 0.203(8) 1 d PU A 3
O26 O 0.654(6) 0.640(4) 0.336(4) 0.035(5) Uani 0.203(8) 1 d PU A 3
O27 O 0.842(3) 0.646(2) 0.359(3) 0.023(3) Uani 0.203(8) 1 d PU A 3
O28 O -0.013(4) 0.283(2) 0.522(3) 0.028(4) Uani 0.203(8) 1 d PDU . 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O13 108.3(6) . .
O2 Co1 O17 164.2(7) . .
O13 Co1 O17 56.0(8) . .
O2 Co1 N5 92.8(4) . 1_545
O13 Co1 N5 95.2(7) . 1_545
O17 Co1 N5 87.8(7) . 1_545
O2 Co1 N1 100.1(5) . .
O13 Co1 N1 150.8(6) . .
O17 Co1 N1 95.7(7) . .
N5 Co1 N1 90.1(4) 1_545 .
O2 Co1 O1 86.5(4) . .
O13 Co1 O1 82.1(6) . .
O17 Co1 O1 92.1(7) . .
N5 Co1 O1 176.8(4) 1_545 .
N1 Co1 O1 93.0(4) . .
O2 Co1 O12 165.0(7) . .
O13 Co1 O12 60.5(7) . .
O17 Co1 O12 11.5(11) . .
N5 Co1 O12 98.0(7) 1_545 .
N1 Co1 O12 90.4(6) . .
O1 Co1 O12 82.2(7) . .
O2 Co1 O20 80.1(7) . .
O13 Co1 O20 29.7(7) . .
O17 Co1 O20 84.2(8) . .
N5 Co1 O20 87.6(6) 1_545 .
N1 Co1 O20 177.7(6) . .
O1 Co1 O20 89.3(6) . .
O12 Co1 O20 89.9(7) . .
O2 Co1 O24 177.1(12) . .
O13 Co1 O24 70.0(13) . .
O17 Co1 O24 14.1(12) . .
N5 Co1 O24 85.1(12) 1_545 .
N1 Co1 O24 81.9(12) . .
O1 Co1 O24 95.5(12) . .
O12 Co1 O24 15.5(11) . .
O20 Co1 O24 97.9(13) . .
O2 Co1 C70 138.3(6) . .
O13 Co1 C70 30.3(4) . .
O17 Co1 C70 26.4(8) . .
N5 Co1 C70 96.1(6) 1_545 .
N1 Co1 C70 120.5(5) . .
O1 Co1 C70 82.4(6) . .
O12 Co1 C70 30.2(4) . .
O20 Co1 C70 59.7(7) . .
O24 Co1 C70 40.4(12) . .
O3 Co2 O6 105.0(4) . .
O3 Co2 O26 91(2) . .
O6 Co2 O26 164(2) . .
O3 Co2 N11 92.5(4) . 1_444
O6 Co2 N11 91.2(5) . 1_444
O26 Co2 N11 88.7(18) . 1_444
O3 Co2 N3 92.1(5) . 1_656
O6 Co2 N3 91.2(4) . 1_656
O26 Co2 N3 87.5(18) . 1_656
N11 Co2 N3 174.1(5) 1_444 1_656
O3 Co2 O27 155.9(11) . .
O6 Co2 O27 97.8(11) . .
O26 Co2 O27 67(2) . .
N11 Co2 O27 79.1(12) 1_444 .
N3 Co2 O27 95.2(12) 1_656 .
O3 Co2 O22 99.6(9) . .
O6 Co2 O22 154.6(9) . .
O26 Co2 O22 11(2) . .
N11 Co2 O22 81.1(9) 1_444 .
N3 Co2 O22 94.4(9) 1_656 .
O27 Co2 O22 57.1(13) . .
O3 Co2 O21 160.1(6) . .
O6 Co2 O21 56.0(6) . .
O26 Co2 O21 108(2) . .
N11 Co2 O21 83.0(6) 1_444 .
N3 Co2 O21 93.9(6) 1_656 .
O27 Co2 O21 41.8(11) . .
O22 Co2 O21 98.9(9) . .
O3 Co2 O14 96.4(6) . 2_666
O6 Co2 O14 156.3(6) . 2_666
O26 Co2 O14 11(2) . 2_666
N11 Co2 O14 98.0(8) 1_444 2_666
N3 Co2 O14 77.7(8) 1_656 2_666
O27 Co2 O14 63.0(12) . 2_666
O22 Co2 O14 17.1(9) . 2_666
O21 Co2 O14 103.4(7) . 2_666
O3 Co2 O15 152.8(5) . 2_666
O6 Co2 O15 100.9(5) . 2_666
O26 Co2 O15 64(2) . 2_666
N11 Co2 O15 95.4(6) 1_444 2_666
N3 Co2 O15 78.8(7) 1_656 2_666
O27 Co2 O15 16.7(11) . 2_666
O22 Co2 O15 56.3(9) . 2_666
O21 Co2 O15 47.1(6) . 2_666
O14 Co2 O15 56.7(6) 2_666 2_666
O19 Co3 N7 83.5(8) 2_666 .
O19 Co3 O7 91.0(10) 2_666 .
N7 Co3 O7 92.4(4) . .
O19 Co3 N9 171.0(10) 2_666 1_554
N7 Co3 N9 92.1(4) . 1_554
O7 Co3 N9 97.1(4) . 1_554
O19 Co3 O11 81.7(10) 2_666 .
N7 Co3 O11 90.5(5) . .
O7 Co3 O11 171.8(5) . .
N9 Co3 O11 90.5(5) 1_554 .
O19 Co3 O10 94.3(8) 2_666 .
N7 Co3 O10 177.7(4) . .
O7 Co3 O10 88.3(4) . .
N9 Co3 O10 90.0(4) 1_554 .
O11 Co3 O10 88.6(5) . .
O19 Co3 O28 16.1(13) 2_666 2_666
N7 Co3 O28 90.5(13) . 2_666
O7 Co3 O28 76.2(10) . 2_666
N9 Co3 O28 172.9(12) 1_554 2_666
O11 Co3 O28 96.1(10) . 2_666
O10 Co3 O28 87.6(13) . 2_666
O19 Co3 O23 9.3(13) 2_666 .
N7 Co3 O23 92.8(8) . .
O7 Co3 O23 90.7(8) . .
N9 Co3 O23 170.6(8) 1_554 .
O11 Co3 O23 81.5(8) . .
O10 Co3 O23 85.0(8) . .
O28 Co3 O23 14.8(11) 2_666 .
O5 S1 O2 108.7(6) . .
O5 S1 O4 108.6(11) . .
O2 S1 O4 109.1(10) . .
O5 S1 O3 111.6(6) . .
O2 S1 O3 111.4(7) . .
O4 S1 O3 107.3(7) . .
O6 S2 O7 120.1(6) . .
O6 S2 O8 115.5(6) . .
O7 S2 O8 114.3(6) . .
O6 S2 O9 100.5(7) . .
O7 S2 O9 101.0(7) . .
O8 S2 O9 100.6(7) . .
C2 C1 N1 111.3(14) . .
C1 C2 N2 104.8(14) . .
N1 C3 N2 112.1(12) . .
C9 C4 C5 119.1(14) . .
C9 C4 N2 121.3(12) . .
C5 C4 N2 119.6(12) . .
C4 C5 C6 121.6(15) . .
C7 C6 C5 117.5(16) . .
C8 C7 C6 119.2(15) . .
C8 C7 C10 123.2(13) . .
C6 C7 C10 117.6(13) . .
C7 C8 C9 121.1(15) . .
C4 C9 C8 121.4(15) . .
C11 C10 C15 117.5(13) . .
C11 C10 C7 121.5(12) . .
C15 C10 C7 121.0(11) . .
C10 C11 C12 123.7(13) . .
C11 C12 C13 118.5(12) . .
C11 C12 C16 121.0(14) . .
C13 C12 C16 120.1(14) . .
C14 C13 C12 119.5(13) . .
C13 C14 C15 119.2(12) . .
C13 C14 C25 120.1(12) . .
C15 C14 C25 120.6(10) . .
C14 C15 C10 121.4(11) . .
C21 C16 C17 118.9(14) . .
C21 C16 C12 121.2(13) . .
C17 C16 C12 119.8(14) . .
C18 C17 C16 118.3(16) . .
C17 C18 C19 122.4(17) . .
C20 C19 C18 120.5(14) . .
C20 C19 N4 120.5(17) . .
C18 C19 N4 119.0(16) . .
C19 C20 C21 118.2(17) . .
C16 C21 C20 121.6(16) . .
N3 C22 C23 111.7(14) . .
C22 C23 N4 103.2(15) . .
N3 C24 N4 111.9(15) . .
C30 C25 C26 115.7(12) . .
C30 C25 C14 123.3(11) . .
C26 C25 C14 120.9(11) . .
C25 C26 C27 122.8(12) . .
C28 C27 C26 118.4(13) . .
C27 C28 C29 121.9(13) . .
C27 C28 N6 118.8(12) . .
C29 C28 N6 119.2(12) . .
C28 C29 C30 117.0(12) . .
C25 C30 C29 124.1(12) . .
C32 C31 N5 110.5(12) . .
C31 C32 N6 106.8(13) . .
N5 C33 N6 111.8(12) . .
C35 C34 N7 109.8(13) . .
C34 C35 N8 106.9(13) . .
N7 C36 N8 113.9(12) . .
C38 C37 C42 121.0(12) . .
C38 C37 N8 117.5(11) . .
C42 C37 N8 121.4(11) . .
C37 C38 C39 118.0(12) . .
C40 C39 C38 121.9(12) . .
C39 C40 C41 116.5(12) . .
C39 C40 C43 121.8(11) . .
C41 C40 C43 121.6(11) . .
C42 C41 C40 121.2(12) . .
C41 C42 C37 121.4(12) . .
C48 C43 C44 118.4(11) . .
C48 C43 C40 123.4(11) . .
C44 C43 C40 118.1(11) . .
C45 C44 C43 118.9(12) . .
C46 C45 C44 120.6(11) . .
C46 C45 C58 119.9(12) . .
C44 C45 C58 119.4(12) . .
C45 C46 C47 121.0(11) . .
C48 C47 C46 117.3(12) . .
C48 C47 C49 122.8(12) . .
C46 C47 C49 119.9(11) . .
C43 C48 C47 123.7(11) . .
C54 C49 C50 114.5(12) . .
C54 C49 C47 124.5(12) . .
C50 C49 C47 121.0(12) . .
C51 C50 C49 125.0(13) . .
C50 C51 C52 118.2(13) . .
C53 C52 C51 120.5(13) . .
C53 C52 N10 117.8(12) . .
C51 C52 N10 121.7(13) . .
C54 C53 C52 118.2(11) . .
C53 C54 C49 123.6(12) . .
C56 C55 N9 109.8(12) . .
N10 C56 C55 105.7(12) . .
N9 C57 N10 111.5(11) . .
C59 C58 C63 118.7(12) . .
C59 C58 C45 121.9(12) . .
C63 C58 C45 119.4(12) . .
C58 C59 C60 122.0(12) . .
C61 C60 C59 118.4(13) . .
C62 C61 C60 121.2(13) . .
C62 C61 N12 119.4(13) . .
C60 C61 N12 119.4(14) . .
C61 C62 C63 118.9(13) . .
C58 C63 C62 120.6(13) . .
C65 C64 N11 111.3(13) . .
C64 C65 N12 105.9(14) . .
N12 C66 N11 110.9(13) . .
C3 N1 C1 104.8(12) . .
C3 N1 Co1 127.2(9) . .
C1 N1 Co1 127.0(10) . .
C3 N2 C2 106.9(13) . .
C3 N2 C4 126.1(12) . .
C2 N2 C4 126.6(12) . .
C24 N3 C22 106.8(13) . .
C24 N3 Co2 122.4(12) . 1_454
C22 N3 Co2 128.1(10) . 1_454
C24 N4 C23 106.1(13) . .
C24 N4 C19 127.3(14) . .
C23 N4 C19 126.2(13) . .
C33 N5 C31 105.6(11) . .
C33 N5 Co1 125.0(9) . 1_565
C31 N5 Co1 129.3(8) . 1_565
C33 N6 C32 105.2(11) . .
C33 N6 C28 127.3(11) . .
C32 N6 C28 127.5(12) . .
C36 N7 C34 104.2(12) . .
C36 N7 Co3 126.3(10) . .
C34 N7 Co3 129.5(9) . .
C36 N8 C35 105.1(11) . .
C36 N8 C37 125.8(11) . .
C35 N8 C37 129.0(11) . .
C57 N9 C55 105.9(12) . .
C57 N9 Co3 127.1(9) . 1_556
C55 N9 Co3 124.7(9) . 1_556
C56 N10 C57 107.1(11) . .
C56 N10 C52 125.1(11) . .
C57 N10 C52 127.2(11) . .
C64 N11 C66 104.3(11) . .
C64 N11 Co2 131.8(9) . 1_666
C66 N11 Co2 122.7(10) . 1_666
C66 N12 C65 107.6(11) . .
C66 N12 C61 123.5(13) . .
C65 N12 C61 128.6(12) . .
S1 O2 Co1 133.2(7) . .
S1 O3 Co2 137.5(6) . .
S2 O6 Co2 131.9(7) . .
S2 O7 Co3 133.2(6) . .
C70 O12 Co1 90.0(16) . .
C70 O13 Co1 93.4(14) . .
O12 C70 O13 116(2) . .
O12 C70 C71 120.5(15) . .
O13 C70 C71 119.9(14) . .
O12 C70 Co1 59.8(14) . .
O13 C70 Co1 56.2(12) . .
C71 C70 Co1 165.6(12) . .
C76 C71 C72 120.1(10) . .
C76 C71 C70 120.5(11) . .
C72 C71 C70 119.4(13) . .
C73 C72 C71 119.5(11) . .
C74 C73 C72 120.4(10) . .
C73 C74 C75 119.9(9) . .
C73 C74 C81 119.6(11) . .
C75 C74 C81 120.0(10) . .
C80 C75 C74 119.6(16) . .
C80 C75 C76 120.7(16) . .
C74 C75 C76 119.7(11) . .
C71 C76 C77 120.4(12) . .
C71 C76 C75 120.0(10) . .
C77 C76 C75 119.6(11) . .
C76 C77 C78 120.0(11) . .
C77 C78 C79 118.9(13) . .
C80 C79 C78 120(2) . .
C75 C80 C79 120(3) . .
O15 C81 O14 121(2) . .
O15 C81 C74 119.9(15) . .
O14 C81 C74 119.3(15) . .
C81 O15 Co2 90.1(14) . 2_666
C81 O14 Co2 90.9(16) . 2_666
C83 O17 Co1 136.6(19) . .
O17 C83 O16 118(2) . .
O17 C83 C84 122.4(15) . .
O16 C83 C84 118.8(14) . .
C89 C84 C85 120.5(10) . .
C89 C84 C83 121.5(11) . .
C85 C84 C83 118.0(13) . .
C86 C85 C84 119.9(11) . .
C87 C86 C85 119.6(10) . .
C86 C87 C88 121.0(10) . .
C86 C87 C94 119.4(11) . .
C88 C87 C94 119.2(11) . .
C93 C88 C87 117.4(16) . .
C93 C88 C89 122.6(16) . .
C87 C88 C89 119.1(11) . .
C84 C89 C88 119.2(10) . .
C84 C89 C90 122.9(12) . .
C88 C89 C90 117.6(10) . .
C91 C90 C89 118.8(13) . .
C90 C91 C92 119(2) . .
C93 C92 C91 120(3) . .
C88 C93 C92 120(3) . .
O19 C94 O18 123(2) . .
O19 C94 C87 117.6(15) . .
O18 C94 C87 118.0(15) . .
C94 O19 Co3 129(2) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.077(10) .
Co1 O13 2.10(2) .
Co1 O17 2.10(2) .
Co1 N5 2.104(11) 1_545
Co1 N1 2.109(12) .
Co1 O1 2.153(9) .
Co1 O12 2.18(2) .
Co1 O20 2.18(2) .
Co1 O24 2.25(4) .
Co1 C70 2.52(2) .
Co2 O3 2.001(9) .
Co2 O6 2.025(11) .
Co2 O26 2.07(8) .
Co2 N11 2.095(11) 1_444
Co2 N3 2.124(12) 1_656
Co2 O27 2.16(4) .
Co2 O22 2.23(3) .
Co2 O21 2.27(2) .
Co2 O14 2.31(3) 2_666
Co2 O15 2.33(2) 2_666
Co3 O19 1.88(2) 2_666
Co3 N7 2.091(12) .
Co3 O7 2.092(9) .
Co3 N9 2.116(11) 1_554
Co3 O11 2.155(11) .
Co3 O10 2.179(11) .
Co3 O28 2.23(5) 2_666
Co3 O23 2.25(3) .
S1 O5 1.437(12) .
S1 O2 1.448(11) .
S1 O4 1.456(13) .
S1 O3 1.465(10) .
S2 O6 1.383(9) .
S2 O7 1.397(9) .
S2 O8 1.420(9) .
S2 O9 1.569(11) .
C1 C2 1.34(2) .
C1 N1 1.359(19) .
C2 N2 1.390(19) .
C3 N1 1.312(18) .
C3 N2 1.326(16) .
C4 C9 1.311(19) .
C4 C5 1.37(2) .
C4 N2 1.462(18) .
C5 C6 1.41(2) .
C6 C7 1.37(2) .
C7 C8 1.37(2) .
C7 C10 1.51(2) .
C8 C9 1.37(2) .
C10 C11 1.342(18) .
C10 C15 1.392(17) .
C11 C12 1.36(2) .
C12 C13 1.41(2) .
C12 C16 1.545(19) .
C13 C14 1.365(18) .
C14 C15 1.388(18) .
C14 C25 1.496(17) .
C16 C21 1.36(2) .
C16 C17 1.38(2) .
C17 C18 1.35(2) .
C18 C19 1.37(2) .
C19 C20 1.32(2) .
C19 N4 1.445(18) .
C20 C21 1.40(2) .
C22 N3 1.30(2) .
C22 C23 1.36(2) .
C23 N4 1.40(2) .
C24 N3 1.283(18) .
C24 N4 1.33(2) .
C25 C30 1.381(16) .
C25 C26 1.390(19) .
C26 C27 1.39(2) .
C27 C28 1.38(2) .
C28 C29 1.380(17) .
C28 N6 1.432(16) .
C29 C30 1.402(16) .
C31 C32 1.33(2) .
C31 N5 1.364(17) .
C32 N6 1.406(17) .
C33 N5 1.328(17) .
C33 N6 1.346(17) .
C34 C35 1.36(2) .
C34 N7 1.371(18) .
C35 N8 1.383(17) .
C36 N7 1.322(17) .
C36 N8 1.330(17) .
C37 C38 1.365(18) .
C37 C42 1.366(18) .
C37 N8 1.432(16) .
C38 C39 1.429(18) .
C39 C40 1.387(18) .
C40 C41 1.421(17) .
C40 C43 1.472(18) .
C41 C42 1.355(18) .
C43 C48 1.365(17) .
C43 C44 1.432(17) .
C44 C45 1.399(19) .
C45 C46 1.387(18) .
C45 C58 1.486(17) .
C46 C47 1.402(17) .
C47 C48 1.394(17) .
C47 C49 1.453(18) .
C49 C54 1.394(17) .
C49 C50 1.395(18) .
C50 C51 1.34(2) .
C51 C52 1.394(19) .
C52 C53 1.392(19) .
C52 N10 1.423(17) .
C53 C54 1.376(18) .
C55 C56 1.37(2) .
C55 N9 1.372(18) .
C56 N10 1.363(17) .
C57 N9 1.304(17) .
C57 N10 1.365(16) .
C58 C59 1.371(19) .
C58 C63 1.384(19) .
C59 C60 1.395(18) .
C60 C61 1.39(2) .
C61 C62 1.37(2) .
C61 N12 1.421(16) .
C62 C63 1.418(18) .
C64 C65 1.352(19) .
C64 N11 1.37(2) .
C65 N12 1.397(19) .
C66 N12 1.332(18) .
C66 N11 1.379(17) .
N3 Co2 2.124(12) 1_454
N5 Co1 2.104(11) 1_565
N9 Co3 2.116(11) 1_556
N11 Co2 2.095(11) 1_666
O12 C70 1.265(17) .
O13 C70 1.273(17) .
C70 C71 1.45(2) .
C71 C76 1.425(19) .
C71 C72 1.429(16) .
C72 C73 1.426(15) .
C73 C74 1.422(14) .
C74 C75 1.428(14) .
C74 C81 1.46(2) .
C75 C80 1.40(4) .
C75 C76 1.431(15) .
C76 C77 1.428(13) .
C77 C78 1.429(15) .
C78 C79 1.434(16) .
C79 C80 1.433(17) .
C81 O15 1.263(17) .
C81 O14 1.271(17) .
O15 Co2 2.33(2) 2_666
O14 Co2 2.31(3) 2_666
O16 C83 1.277(16) .
O17 C83 1.255(16) .
C83 C84 1.45(2) .
C84 C89 1.425(19) .
C84 C85 1.428(15) .
C85 C86 1.421(14) .
C86 C87 1.417(14) .
C87 C88 1.424(14) .
C87 C94 1.48(2) .
C88 C93 1.34(4) .
C88 C89 1.437(15) .
C89 C90 1.444(14) .
C90 C91 1.418(16) .
C91 C92 1.421(17) .
C92 C93 1.417(17) .
C94 O19 1.265(17) .
C94 O18 1.268(16) .
O19 Co3 1.88(2) 2_666
O28 Co3 2.23(5) 2_666
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.050 0.470 0.690 11 7 ' '
2 0.222 0.222 0.250 20 5 ' '
3 0.312 0.570 0.631 34 7 ' '
4 0.420 0.595 0.484 10 2 ' '
5 0.583 0.405 0.512 11 4 ' '
6 0.694 0.433 0.365 33 8 ' '
7 0.777 0.777 0.750 20 4 ' '
8 0.958 0.532 0.308 11 8 ' '
